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physics.chem-ph2018
Symmetric Quasi Classical Dynamics with Quasi Diabatic Propagation Scheme
Juan Sebastian C. Sandoval, Arkajit Mandal, Pengfei Huo
We apply a recently developed quasi-diabatic (QD) scheme to the symmetric quasi-classical (SQC) approach for accurate quantum dynamics propagation. By using the adiabatic states as…
physics.chem-ph2018★ 31 cited
Investigating Photoinduced Proton Coupled Electron Transfer Reaction using Quasi Diabatic Dynamics Propagation
Arkajit Mandal, Farnaz A. Shakib, Pengfei Huo
We investigate photoinduced proton-coupled electron transfer (PI-PCET) reaction through a recently devel- oped quasi-diabatic (QD) quantum dynamics propagation scheme. This scheme…